N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide

C28H37N3O3 — CID 148523711

IUPACN-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
SMILESNCCCCNCCCCCCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H37N3O3/c29-16-8-11-18-30-17-9-4-2-1-3-5-10-19-31-28(34)21-14-15-24-25(20-21)27(33)23-13-7-6-12-22(23)26(24)32/h6-7,12-15,20,30H,1-5,8-11,16-19,29H2,(H,31,34)
InChIKeyMOXJLJLWFZHEBJ-UHFFFAOYSA-N
MW463.62 g/mol
LogP4.25
Rot. Bonds15

About N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide

N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 148523711) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

Compound NameN-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
PubChem CID148523711
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC NameN-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide
SMILESNCCCCNCCCCCCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H37N3O3/c29-16-8-11-18-30-17-9-4-2-1-3-5-10-19-31-28(34)21-14-15-24-25(20-21)27(33)23-13-7-6-12-22(23)26(24)32/h6-7,12-15,20,30H,1-5,8-11,16-19,29H2,(H,31,34)
InChIKeyMOXJLJLWFZHEBJ-UHFFFAOYSA-N
XLogP4.25
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-[(2-aminoacetyl)amino]propanoylamino]propyl]-9,10-dioxoanthracene-2-carboxamide
CID 102392578
ethyl 7-[(9-oxofluorene-2-carbonyl)amino]heptanoate
CID 60521776
3-[(9,10-dioxoanthracene-2-carbonyl)amino]propanoic acid
CID 72725647
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872
11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
CID 10047817
2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
tert-butyl 4-[(9,10-dioxoanthracene-2-carbonyl)amino]butanoate
CID 159141473
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
9,10-dioxo-N-prop-2-enylanthracene-2-carboxamide
CID 122602735
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
N-[6-(2-aminoethylamino)hexyl]acridine-2-carboxamide;hydrochloride
CID 45261359

Frequently Asked Questions

What is the IUPAC name of N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide?
The IUPAC name of N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide (CID 148523711) is N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide.
What is the SMILES notation for N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide?
The canonical SMILES for N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide is NCCCCNCCCCCCCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide?
The InChIKey is MOXJLJLWFZHEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c29-16-8-11-18-30-17-9-4-2-1-3-5-10-19-31-28(34)21-14-15-24-25(20-21)27(33)23-13-7-6-12-22(23)26(24)32/h6-7,12-15,20,30H,1-5,8-11,16-19,29H2,(H,31,34).
What are the key properties of N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide?
N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 4.25, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(4-aminobutylamino)nonyl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 148523711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).